1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 626029
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(n(ccn1)C)C1CCN(Cc2cc(c(cc2)OC)COC)CC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H27N3O2/c1-21-11-8-20-19(21)16-6-9-22(10-7-16)13-15-4-5-18(24-3)17(12-15)14-23-2/h4-5,8,11-12,16H,6-7,9-10,13-14H2,1-3H3
• InChIKey: NIDPOJNQSYCXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3170995
• LogD (pH = 7.4): 0.9936082
• Log P: 2.130721
• 摩尔折射率: 96.7194 cm^3
• 极化性: 37.149475 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.92
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6